NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
531717 |
2l22   |
17111 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l22
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 175
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 4.6
_Stereo_assign_list.Deassign_count 27
_Stereo_assign_list.Deassign_percentage 15.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 16.859
_Stereo_assign_list.Total_e_high_states 68.409
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 24 ASP QB 135 no 0.0 0.0 0.000 0.001 0.001 3 0 no 0.052 0 0
1 25 ASP QB 72 no 30.0 26.7 0.013 0.050 0.037 6 0 no 0.245 0 0
1 26 GLU QB 172 yes 85.0 99.6 0.165 0.165 0.001 1 0 no 0.093 0 0
1 26 GLU QG 71 yes 80.0 78.7 0.338 0.429 0.091 6 0 no 0.901 0 2
1 27 CYS QB 134 no 70.0 22.6 0.007 0.030 0.023 3 0 no 0.362 0 0
1 29 GLN QB 171 no 70.0 80.2 0.000 0.000 0.000 1 0 no 0.037 0 0
1 29 GLN QG 170 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 PHE QB 149 no 100.0 100.0 0.011 0.011 0.000 2 0 no 0.465 0 0
1 31 LEU QB 119 no 90.0 95.8 0.032 0.033 0.001 4 1 no 0.167 0 0
1 31 LEU QD 7 no 100.0 99.0 3.591 3.627 0.036 16 2 no 0.575 0 1
1 33 GLN QB 54 no 90.0 49.0 0.001 0.003 0.001 7 1 no 0.175 0 0
1 33 GLN QE 97 no 50.0 96.4 0.077 0.080 0.003 5 5 no 0.175 0 0
1 33 GLN QG 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 34 SER QB 115 no 65.0 50.4 0.152 0.302 0.150 4 0 yes 1.143 1 4
1 35 LEU QB 40 no 95.0 96.6 0.560 0.579 0.020 8 2 no 0.623 0 1
1 35 LEU QD 3 no 80.0 93.9 2.485 2.646 0.160 18 6 yes 1.039 1 5
1 38 MET QB 19 no 85.0 73.1 0.475 0.650 0.175 10 2 yes 1.050 2 3
1 38 MET QG 61 no 45.0 20.7 0.002 0.011 0.009 7 4 no 0.185 0 0
1 39 LEU QB 114 no 90.0 73.8 0.215 0.291 0.076 4 0 no 0.892 0 2
1 39 LEU QD 118 no 55.0 15.4 0.015 0.094 0.080 4 1 no 0.285 0 0
1 40 TYR QB 77 no 100.0 100.0 0.000 0.000 0.000 6 1 no 0.033 0 0
1 41 CYS QB 70 no 50.0 67.6 0.026 0.038 0.012 6 0 no 0.317 0 0
1 42 GLU QB 133 no 35.0 89.3 0.036 0.040 0.004 3 0 no 0.890 0 1
1 43 PRO QB 36 no 100.0 100.0 3.339 3.340 0.001 8 1 no 0.089 0 0
1 43 PRO QD 175 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 44 GLY QA 84 no 95.0 97.9 0.057 0.058 0.001 6 2 no 0.557 0 2
1 45 GLN QB 122 no 65.0 56.5 0.119 0.210 0.091 4 2 no 0.557 0 3
1 45 GLN QE 138 no 100.0 100.0 0.001 0.001 0.000 3 1 no 0.144 0 0
1 45 GLN QG 174 no 50.0 99.3 0.201 0.203 0.001 1 1 no 0.123 0 0
1 47 ARG QB 17 no 65.0 69.1 0.045 0.066 0.020 10 0 no 0.482 0 0
1 49 GLY QA 59 no 100.0 99.4 0.522 0.525 0.003 7 2 no 0.072 0 0
1 50 SER QB 113 no 50.0 18.5 0.003 0.019 0.015 4 0 no 0.405 0 0
1 52 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 53 LEU QB 15 no 60.0 96.0 0.548 0.571 0.023 11 4 no 0.435 0 0
1 53 LEU QD 83 no 45.0 46.3 0.004 0.008 0.004 6 2 no 0.136 0 0
1 54 GLU QB 112 no 80.0 96.1 0.880 0.915 0.036 4 0 no 0.757 0 1
1 54 GLU QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 LEU QB 117 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 55 LEU QD 41 no 30.0 69.9 0.015 0.022 0.007 8 3 no 0.619 0 1
1 56 GLY QA 95 no 45.0 99.8 0.010 0.010 0.000 5 1 no 0.019 0 0
1 57 LEU QB 21 no 45.0 67.9 0.039 0.058 0.019 10 4 no 0.409 0 0
1 57 LEU QD 5 no 70.0 70.3 1.063 1.512 0.449 17 5 yes 1.051 1 13
1 58 ASP QB 35 no 100.0 99.6 0.694 0.697 0.003 8 1 no 0.107 0 0
1 60 VAL QG 24 no 85.0 91.6 0.713 0.778 0.065 9 1 no 0.690 0 3
1 61 ILE QG 14 no 100.0 100.0 2.372 2.373 0.001 11 1 no 0.107 0 0
1 64 GLN QB 69 no 100.0 94.1 0.310 0.329 0.019 6 0 no 0.148 0 0
1 64 GLN QG 110 no 70.0 7.6 0.004 0.058 0.054 4 0 no 0.626 0 3
1 65 TRP QB 92 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.002 0 0
1 66 ILE QG 39 yes 100.0 100.0 0.465 0.465 0.000 8 2 no 0.027 0 0
1 67 ARG QB 82 no 60.0 57.5 0.021 0.037 0.016 6 2 no 0.346 0 0
1 67 ARG QG 38 no 85.0 51.8 0.072 0.140 0.067 8 2 no 0.792 0 5
1 69 ILE QG 109 no 95.0 90.6 0.033 0.037 0.003 4 0 no 0.263 0 0
1 70 ASN QB 139 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 70 ASN QD 58 no 75.0 74.4 0.213 0.286 0.073 7 2 no 0.697 0 3
1 71 LYS QB 43 no 65.0 58.5 0.033 0.056 0.023 8 4 no 0.385 0 0
1 71 LYS QD 173 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 71 LYS QG 81 no 45.0 31.2 0.001 0.003 0.002 6 2 no 0.171 0 0
1 72 HIS QB 108 no 75.0 15.2 0.020 0.135 0.114 4 0 no 0.749 0 5
1 73 TYR QB 169 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 GLN QB 107 no 80.0 40.6 0.037 0.091 0.054 4 0 no 0.393 0 0
1 74 GLN QG 168 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 75 LEU QB 123 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 75 LEU QD 12 no 65.0 49.9 0.977 1.959 0.982 14 4 yes 2.046 8 10
1 76 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.002 0 0
1 76 LYS QD 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ILE QG 76 no 45.0 18.5 0.073 0.396 0.322 6 1 no 0.966 0 8
1 78 PRO QD 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 PRO QG 167 no 25.0 28.6 0.151 0.527 0.376 1 0 yes 1.701 5 5
1 80 ASP QB 37 no 75.0 60.5 0.082 0.135 0.053 8 2 no 0.423 0 0
1 81 GLY QA 68 no 10.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 ILE QG 11 no 75.0 88.3 0.681 0.770 0.090 14 0 no 0.966 0 2
1 83 TYR QB 53 no 60.0 98.8 0.032 0.032 0.000 7 1 no 0.071 0 0
1 85 TYR QB 132 no 90.0 98.1 1.344 1.370 0.026 3 0 no 0.599 0 1
1 86 PRO QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 VAL QG 6 no 100.0 99.9 3.552 3.557 0.005 16 2 no 0.095 0 0
1 88 PHE QB 90 no 100.0 99.5 0.119 0.120 0.001 5 0 no 0.057 0 0
1 89 LYS QB 166 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 89 LYS QG 165 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 91 PHE QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 95 VAL QG 2 no 75.0 67.0 0.910 1.358 0.448 21 4 no 0.763 0 16
1 96 GLY QA 29 no 10.0 100.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 98 GLN QB 80 no 15.0 100.0 0.020 0.020 0.000 6 2 no 0.000 0 0
1 98 GLN QG 75 no 55.0 33.1 0.183 0.555 0.371 6 1 yes 1.116 3 9
1 99 LEU QB 32 no 95.0 97.0 0.278 0.287 0.008 9 5 no 0.391 0 0
1 99 LEU QD 9 yes 85.0 74.8 0.366 0.489 0.123 15 5 yes 1.019 1 3
1 100 GLN QB 52 no 5.0 100.0 0.003 0.003 0.000 7 1 no 0.000 0 0
1 101 PRO QB 28 no 75.0 81.1 0.009 0.011 0.002 9 2 no 0.389 0 0
1 101 PRO QG 60 no 50.0 60.1 0.040 0.067 0.027 7 3 no 0.456 0 0
1 103 GLN QB 94 no 55.0 98.2 0.387 0.394 0.007 5 1 no 0.330 0 0
1 103 GLN QE 137 no 5.0 34.9 0.000 0.001 0.000 3 1 no 0.092 0 0
1 108 PRO QD 31 no 20.0 41.0 0.001 0.002 0.001 9 5 no 0.165 0 0
1 108 PRO QG 164 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 111 ARG QB 106 no 20.0 30.1 0.001 0.003 0.002 4 0 no 0.141 0 0
1 112 GLU QB 145 no 40.0 58.8 0.020 0.035 0.014 2 0 no 0.322 0 0
1 118 PRO QD 85 no 90.0 61.9 0.001 0.001 0.001 6 4 no 0.165 0 0
1 118 PRO QG 136 no 100.0 100.0 0.099 0.099 0.000 3 1 no 0.727 0 5
1 120 PRO QB 163 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 120 PRO QG 162 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 121 GLY QA 161 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 123 GLN QG 160 no 95.0 81.1 0.003 0.004 0.001 1 0 no 0.233 0 0
1 128 ARG QB 131 no 25.0 85.1 0.056 0.066 0.010 3 0 no 0.263 0 0
1 130 SER QB 159 no 85.0 48.6 0.013 0.026 0.013 1 0 no 0.289 0 0
1 132 GLN QB 158 no 15.0 67.4 0.117 0.173 0.057 1 0 yes 1.064 1 1
1 133 ASP QB 48 no 80.0 23.8 0.000 0.001 0.001 7 0 no 0.120 0 0
1 134 TYR QB 33 no 60.0 100.0 0.001 0.001 0.000 8 0 no 0.000 0 0
1 135 LEU QB 47 yes 85.0 94.2 0.104 0.110 0.006 7 0 no 0.296 0 0
1 135 LEU QD 105 no 70.0 78.6 0.704 0.896 0.192 4 0 yes 1.488 9 16
1 136 LYS QB 18 no 95.0 97.6 0.700 0.717 0.017 10 1 no 0.427 0 0
1 136 LYS QD 157 no 100.0 100.0 0.006 0.006 0.000 1 0 no 0.289 0 0
1 138 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 LEU QB 27 no 70.0 53.7 0.121 0.225 0.104 9 2 no 0.765 0 4
1 139 LEU QD 30 no 70.0 51.6 1.788 3.467 1.679 9 3 yes 2.183 8 8
1 140 GLY QA 130 no 70.0 100.0 0.030 0.030 0.000 3 0 no 0.000 0 0
1 141 GLU QB 74 no 100.0 100.0 0.142 0.142 0.000 6 1 no 0.007 0 0
1 141 GLU QG 93 no 15.0 96.1 0.000 0.000 0.000 5 1 no 0.007 0 0
1 142 LEU QB 42 no 45.0 85.2 0.257 0.302 0.045 8 4 no 0.389 0 0
1 142 LEU QD 8 no 80.0 72.7 3.261 4.486 1.225 16 3 yes 2.267 6 20
1 143 LEU QB 79 no 55.0 31.3 0.171 0.546 0.375 6 2 yes 1.109 2 6
1 143 LEU QD 13 no 60.0 25.4 0.151 0.597 0.445 13 3 yes 1.911 2 11
1 144 PHE QB 66 no 50.0 7.7 0.014 0.178 0.164 6 0 yes 0.545 0 10
1 145 LEU QB 65 no 25.0 60.3 0.026 0.044 0.017 6 0 no 0.382 0 0
1 145 LEU QD 103 yes 80.0 93.6 0.383 0.409 0.026 4 0 no 0.441 0 0
1 146 ASP QB 102 no 70.0 54.1 0.365 0.675 0.310 4 0 yes 1.660 7 7
1 147 PRO QB 156 no 90.0 93.0 0.147 0.158 0.011 1 0 no 0.431 0 0
1 147 PRO QG 155 yes 90.0 98.7 0.129 0.131 0.002 1 0 no 0.182 0 0
1 148 GLY QA 101 no 50.0 18.5 0.048 0.257 0.210 4 0 yes 0.743 0 10
1 149 GLN QB 129 no 85.0 2.2 0.000 0.005 0.005 3 0 no 0.313 0 0
1 150 LEU QB 26 no 80.0 70.7 0.110 0.156 0.046 9 2 no 0.605 0 1
1 150 LEU QD 4 no 80.0 82.3 1.905 2.314 0.409 17 2 yes 1.390 3 7
1 151 ARG QB 151 no 90.0 84.4 0.031 0.037 0.006 2 1 no 0.612 0 2
1 151 ARG QG 150 no 70.0 43.3 0.051 0.117 0.066 2 1 no 0.612 0 3
1 153 GLY QA 128 no 65.0 62.3 0.144 0.231 0.087 3 0 yes 0.665 0 11
1 155 GLN QG 25 no 35.0 1.2 0.019 1.550 1.531 9 2 yes 2.505 10 14
1 156 PHE QB 34 no 100.0 100.0 0.000 0.000 0.000 8 1 no 0.012 0 0
1 157 LEU QB 57 no 70.0 57.9 0.098 0.169 0.071 7 2 yes 1.064 1 2
1 157 LEU QD 96 no 55.0 28.0 0.423 1.508 1.085 5 2 yes 1.403 4 8
1 158 ASP QB 121 no 35.0 45.9 0.066 0.143 0.077 4 2 no 0.165 0 0
1 159 LEU QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 159 LEU QD 51 no 40.0 48.7 0.062 0.128 0.066 7 1 no 0.728 0 4
1 160 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 161 MET QB 100 no 80.0 64.0 0.010 0.015 0.005 4 0 no 0.257 0 0
1 161 MET QG 46 no 45.0 85.5 0.109 0.127 0.019 7 0 no 0.383 0 0
1 162 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 164 VAL QG 116 no 90.0 89.8 0.376 0.419 0.043 4 1 no 0.679 0 2
1 166 GLY QA 45 no 100.0 97.8 0.286 0.292 0.006 7 0 no 0.132 0 0
1 168 GLN QB 143 no 45.0 79.5 0.489 0.615 0.126 2 0 no 0.995 0 4
1 169 TRP QB 63 no 85.0 100.0 0.009 0.009 0.000 6 0 no 0.000 0 0
1 170 MET QG 78 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 172 GLY QA 89 no 100.0 100.0 0.058 0.058 0.000 5 0 no 0.473 0 0
1 173 VAL QG 10 yes 75.0 64.6 0.369 0.571 0.202 14 0 no 0.798 0 6
1 175 ARG QB 127 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 176 HIS QB 126 no 45.0 100.0 0.008 0.008 0.000 3 0 no 0.000 0 0
1 177 PHE QB 20 no 80.0 91.3 0.258 0.282 0.025 10 3 no 0.520 0 1
1 179 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 181 LEU QB 120 no 100.0 74.4 0.001 0.001 0.000 4 2 no 0.245 0 0
1 181 LEU QD 56 no 65.0 8.4 0.068 0.808 0.741 7 2 yes 2.305 5 11
1 184 ASP QB 55 no 5.0 100.0 0.001 0.001 0.000 7 2 no 0.000 0 0
1 187 TYR QB 87 no 100.0 100.0 0.023 0.023 0.000 5 0 no 0.000 0 0
1 189 TRP QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 190 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 190 PRO QD 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 192 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 192 LEU QD 86 no 60.0 30.8 0.258 0.835 0.578 5 0 yes 2.225 4 12
1 193 LYS QB 124 no 50.0 8.4 0.012 0.138 0.127 3 0 yes 0.541 0 10
1 193 LYS QG 154 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 194 SER QB 153 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 195 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 195 LEU QD 16 no 60.0 72.7 2.804 3.859 1.055 10 0 yes 2.074 6 11
1 197 ASP QB 44 no 55.0 13.2 0.032 0.240 0.208 7 0 no 0.752 0 9
1 199 VAL QG 1 no 95.0 92.6 5.041 5.446 0.405 25 3 yes 1.673 4 6
1 200 ASP QB 50 no 90.0 99.1 0.001 0.001 0.000 7 1 no 0.142 0 0
1 201 ARG QB 152 no 60.0 100.0 0.180 0.180 0.000 1 0 no 0.004 0 0
1 202 ARG QB 23 no 55.0 72.1 0.082 0.113 0.032 9 1 no 0.402 0 0
1 203 VAL QG 62 no 90.0 82.1 0.061 0.074 0.013 6 0 no 0.338 0 0
1 204 GLN QB 140 no 45.0 23.4 0.002 0.009 0.007 2 0 no 0.289 0 0
stop_
save_
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